Certainely not the recommended way to do things, but the following
solved my problem with save_lapw in the w2web Utils menue:
In
file:///opt/WIEN2k/SRC_w2web/htdocs/util/savelapw.pl
change line
<INPUT TYPE=CHECKBOX NAME=p> save the results of an eels calculation
only (innes, elnes, broadspec, qtl files, but no figures)<br>
to
<INPUT TYPE=CHECKBOX NAME=u> save the results of an eels calculation
only (innes, elnes, broadspec, qtl files, but no figures)<br>
that is, change the name of the checkbox from 'p' to 'u',
and change accordingly line
$cmdline .= " -eels" if ($p);
to
$cmdline .= " -eels" if ($u);
No recompile necessary.
As I said before, I am no good around perl, so don't ask me why this
works, i.e. where $p becomes true. I don't think the browser is to
blame, since I had the misbehaviour with Firefox, Opera, and Konqueror
(KDE's own browser).
Best regards,
Martin Pieper
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 16.09.2017 13:28, schrieb Peter Blaha:
No, in my test the default save_lapw from "Utils" saves everything (do
not click on any option)
Yes, :HFFxxx is not printed during MSR1a (minimization) mode, but only
once the script has changed back to MSR1.
This is a bit difficult to fix ....
1) The default call of the save_lapw script from the 'Utils' menue
lists (and saves) only
"qtl*, elnes, innes, inq, inb, broadspec, klist and kgen files saved
under ./Co-hcp-test".
This probably is the second last of the alternative options one can
check in w2web's 'save_lapw' menue. I was unable to call the default
behaviour since there is no box to check for this.
I guess this is w2web working on a wrong default, the save_lapw
command from terminal works as advertised.
I noticed this only when I updated my Linux (now OpenSuSe Leap 42.2)
and simultaneously Wien2k (now Wien2k 17.1). So the problem might be
connected with my new perl version (perl 5, version 18, subversion 2
(v5.18.2)).
2) The plot feature of w2web's scf analysis script crashes when
structural relaxation is active and HFFnnn's are selected for the
plot.
Probable reason (I ran into this when writing a python script for
analysis)): It appears that in scf cycles with structural relaxation
active the HFFnnn labels are printed (perhaps HFF's are only
calculated?) to case.scf only during the finalizing iterations. This
makes the number of iterations larger than the number of HFFnnn
values. Maybe the module filling in the plot arrays is confused by
this.
Best regards,
Martin Pieper
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